10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:79
Name:{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiacloprid
Labels:
CAS:111988-49-9
InChi Code:InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

Properties

M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

ValueSource or prediction
3.47

experimental value

3.5636

Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)

M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
3.92

experimental value

4.7761

Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)